Molecule

ID:105794

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅N₂NaO₆S₂
Molecular Mass
418.41987
Exact Mass
418.02692249
Charge
0
InChI
InChI=1S/C16H16N2O6S2.Na/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10;/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23);/q;+1/p-1/t12-,15-;/m1./s1
InChIKey
VUFGUVLLDPOSBC-XRZFDKQNSA-M
Canonic Smiles
CC(=O)OCC1=C(C(=O)[O-])N2[C@H](SC1)[C@@H](C2=O)NC(=O)Cc1cccs1.[Na+]
Isomeric Smiles
[Na+].O=C1N2C(=C(CS[C@@H]2[C@@H]1NC(=O)Cc1sccc1)COC(=O)C)C(=O)[O-]
Calculated Properties
JChem
Acid pKa
3.625907
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.8540871
LogD (pH = 7.4)
-3.3175669
Log P
0.016272906
Molar Refractivity
104.6311
Polarizability
36.26567
Polar Surface Area
115.84
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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